1-O-Methyl-beta-D-glucuronic acid, sodium salt

C₇H₁₁NaO₇CAS 134253-42-2230.15 g/mol

Open in Covalent MOL file

Acetal Alcohol Carboxylic acid Ether

Properties

Molecular formula: C₇H₁₁NaO₇
Molar mass: 230.15 g/mol
Exact mass: 230.0402 Da
logP: -6.81Crippen estimate
Polar surface area: 119.3 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 2
Stereocentres: R, R, S, S, Sin SMILES atom order

Identifiers

CAS number

134253-42-2

SMILES

CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O.[Na+]

InChIKey

MSQCUKVSFZTPPA-UDGZVUODSA-M

InChI

InChI=1S/C7H12O7.Na/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12;/h2-5,7-10H,1H3,(H,11,12);/q;+1/p-1/t2-,3-,4+,5-,7+;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 1-O-Methyl-beta-D-glucuronic acid, sodium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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